IMSG09: A ~(57)Fe-~(119)Sn Mossbauer spectra computer fitting program with novel interactive user interface

摘要

A recently developed computer based ~(57)Fe-~(119)Sn Mossbauer spectra fitting program is described. The program uses full Hamiltonian matrices to generate theoretical MSssbauer spectral contributions with which fits the experimental data based on a least-squares minimization procedure. The user of the program can exploit its interactive user interface to built and modify on-the-fly a starting theoretical model of proposed contributions without the need to write or alter the initial Mossbauer parameter values to or from any file. Changes in the Mossbauer parameters values for the proposed model can be made on the screen and the theoretical contributions can be displayed during those changes in real time together with the experimental spectrum in order to give the user the ability to approximate with the best and fast way the desired solution before launching the minimization procedure. Single as well as multiple sub-component contributions with Gaussian-type spreading of quadrupole splitting/shift or hyperfine magnetic field values can be realized to fit transmission, conversion electron or X-ray Mfissbauer spectra of randomly or non-randomly oriented powder or single crystal samples. The program is currently written for 3/2→ 1/2 nuclear spin transitions but can be modified to include higher spins, as well as distributions of other types and of other Mossbauer parameters values.